GENERAL INFO

Title: 000216689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -446.569666926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1127 -0.7437 -1.1531 1.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0791 -67.5921 -70.9630 -3.3679 -5.1569 -1.0878

JOB |

Energies

Energy Value Units
SCF Done: -446.569700695 Eh
Zero-point correction 0.268943 Eh
Thermal correction to Energy 0.282506 Eh
Thermal correction to Enthalpy 0.283450 Eh
Thermal correction to Gibbs Free Energy 0.229326 Eh
Sum of electronic and zero-point Energies -446.300758 Eh
Sum of electronic and thermal Energies -446.287195 Eh
Sum of electronic and thermal Enthalpies -446.286250 Eh
Sum of electronic and thermal Free Energies -446.340374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1020 0.5793 1.2451 1.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1753 -67.2508 -71.3424 2.5770 5.5462 -0.5020

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